1-methanesulfonylpiperidine-3-carbonitrile

• ChemBase ID: 281219
• Molecular Formular: C7H12N2O2S
• Molecular Mass: 188.24738
• Monoisotopic Mass: 188.06194863
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)C
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H12N2O2S/c1-12(10,11)9-4-2-3-7(5-8)6-9/h7H,2-4,6H2,1H3
• InChIKey: NKZWWYCPDOLNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-3-carbonitrile
• IUPAC Traditional name: 1-methanesulfonylpiperidine-3-carbonitrile
• Synonyms: 1-(methylsulfonyl)piperidine-3-carbonitrile

Database IDs

• MDL Number: MFCD11099943
• PubChem SID: 180666750
• PubChem CID: 43810959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.80093044
• LogD (pH = 7.4): -0.80093044
• Log P: -0.80093044
• Molar Refractivity: 45.0675 cm^3
• Polarizability: 18.127157 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.154

Product Information

• Purity: 95%